3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride

C52H63ClN10O9S2 — CID 173203176

IUPAC3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride
SMILESCOc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(N)=NO)c3)C(=O)N3CCCCCC3)ccc2c1.Cl.[H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H31N5O5S.C26H31N5O4S.ClH/c1-36-23-11-9-21-17-24(12-10-20(21)16-23)37(34,35)29-31(26(32)30-13-4-2-3-5-14-30)18-19-7-6-8-22(15-19)25(27)28-33;1-35-23-11-9-21-17-24(12-10-20(21)16-23)36(33,34)29-31(26(32)30-13-4-2-3-5-14-30)18-19-7-6-8-22(15-19)25(27)28;/h6-12,15-17,29,33H,2-5,13-14,18H2,1H3,(H2,27,28);6-12,15-17,29H,2-5,13-14,18H2,1H3,(H3,27,28);1H
InChIKeyZGOPDMHCVFQRQK-UHFFFAOYSA-N
MW1071.72 g/mol
LogP7.88
Rot. Bonds14

About 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride

3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride (PubChem CID 173203176) has the molecular formula C52H63ClN10O9S2 and a molecular weight of 1071.72 g/mol. Its IUPAC name is 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride
PubChem CID173203176
Molecular FormulaC52H63ClN10O9S2
Molecular Weight1071.72 g/mol
Exact Mass1070.39
IUPAC Name3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride
SMILESCOc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(N)=NO)c3)C(=O)N3CCCCCC3)ccc2c1.Cl.[H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H31N5O5S.C26H31N5O4S.ClH/c1-36-23-11-9-21-17-24(12-10-20(21)16-23)37(34,35)29-31(26(32)30-13-4-2-3-5-14-30)18-19-7-6-8-22(15-19)25(27)28-33;1-35-23-11-9-21-17-24(12-10-20(21)16-23)36(33,34)29-31(26(32)30-13-4-2-3-5-14-30)18-19-7-6-8-22(15-19)25(27)28;/h6-12,15-17,29,33H,2-5,13-14,18H2,1H3,(H2,27,28);6-12,15-17,29H,2-5,13-14,18H2,1H3,(H3,27,28);1H
InChIKeyZGOPDMHCVFQRQK-UHFFFAOYSA-N
XLogP7.88
TPSA266.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.72
LogP ≤ 57.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride?
The IUPAC name of 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride (CID 173203176) is 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride is COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(N)=NO)c3)C(=O)N3CCCCCC3)ccc2c1.Cl.[H]/N=C(\N)c1cccc(CN(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride?
The InChIKey is ZGOPDMHCVFQRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S.C26H31N5O4S.ClH/c1-36-23-11-9-21-17-24(12-10-20(21)16-23)37(34,35)29-31(26(32)30-13-4-2-3-5-14-30)18-19-7-6-8-22(15-19)25(27)28-33;1-35-23-11-9-21-17-24(12-10-20(21)16-23)36(33,34)29-31(26(32)30-13-4-2-3-5-14-30)18-19-7-6-8-22(15-19)25(27)28;/h6-12,15-17,29,33H,2-5,13-14,18H2,1H3,(H2,27,28);6-12,15-17,29H,2-5,13-14,18H2,1H3,(H3,27,28);1H.
What are the key properties of 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride?
3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride has a molecular weight of 1071.72 g/mol, XLogP of 7.88, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 173203176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).