N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride

C25H22Cl2N4O3S — CID 67614478

IUPACN-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc23)cc1
InChIInChI=1S/C25H21ClN4O3S.ClH/c26-19-4-2-5-21(14-19)34(32,33)30-20-11-12-22-18(13-20)3-1-6-23(22)25(31)29-15-16-7-9-17(10-8-16)24(27)28;/h1-14,30H,15H2,(H3,27,28)(H,29,31);1H
InChIKeyIWRLPRRUTJAGMP-UHFFFAOYSA-N
MW529.45 g/mol
LogP4.93
Rot. Bonds7

About N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride

N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride (PubChem CID 67614478) has the molecular formula C25H22Cl2N4O3S and a molecular weight of 529.45 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride
PubChem CID67614478
Molecular FormulaC25H22Cl2N4O3S
Molecular Weight529.45 g/mol
Exact Mass528.08
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc23)cc1
InChIInChI=1S/C25H21ClN4O3S.ClH/c26-19-4-2-5-21(14-19)34(32,33)30-20-11-12-22-18(13-20)3-1-6-23(22)25(31)29-15-16-7-9-17(10-8-16)24(27)28;/h1-14,30H,15H2,(H3,27,28)(H,29,31);1H
InChIKeyIWRLPRRUTJAGMP-UHFFFAOYSA-N
XLogP4.93
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[6-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]benzoic acid
CID 70668420
[4-[[[6-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methylcarbamic acid
CID 68972956
N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide
CID 173306551
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
tert-butyl N-[[4-[[[6-[(3-chloro-5-iodophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70962391
6-[(2-chlorophenyl)sulfonylamino]-N-[(4-cyanophenyl)methyl]naphthalene-1-carboxamide
CID 172707485
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
N-[(4-carbamimidoylphenyl)methyl]-2-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 73052178
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080
N-[(4-sulfamoylphenyl)methyl]naphthalene-1-carboxamide
CID 4125317
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
N-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 18291284

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride (CID 67614478) is N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc23)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride?
The InChIKey is IWRLPRRUTJAGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S.ClH/c26-19-4-2-5-21(14-19)34(32,33)30-20-11-12-22-18(13-20)3-1-6-23(22)25(31)29-15-16-7-9-17(10-8-16)24(27)28;/h1-14,30H,15H2,(H3,27,28)(H,29,31);1H.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride?
N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride has a molecular weight of 529.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride is sourced from PubChem (CID 67614478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).