N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide

C30H30N4O8S — CID 75026010

IUPACN-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
SMILESO=C(CN1CC(CNS(=O)(=O)c2ccccc2)=CCC(NC(=O)c2ccc3ccccc3c2)C1=O)NC1CC(=O)OC1O
InChIInChI=1S/C30H30N4O8S/c35-26(32-25-15-27(36)42-30(25)39)18-34-17-19(16-31-43(40,41)23-8-2-1-3-9-23)10-13-24(29(34)38)33-28(37)22-12-11-20-6-4-5-7-21(20)14-22/h1-12,14,24-25,30-31,39H,13,15-18H2,(H,32,35)(H,33,37)
InChIKeyUIYYZKYDLKUXII-UHFFFAOYSA-N
MW606.66 g/mol
LogP0.83
Rot. Bonds9

About N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide

N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide (PubChem CID 75026010) has the molecular formula C30H30N4O8S and a molecular weight of 606.66 g/mol. Its IUPAC name is N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
PubChem CID75026010
Molecular FormulaC30H30N4O8S
Molecular Weight606.66 g/mol
Exact Mass606.18
IUPAC NameN-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
SMILESO=C(CN1CC(CNS(=O)(=O)c2ccccc2)=CCC(NC(=O)c2ccc3ccccc3c2)C1=O)NC1CC(=O)OC1O
InChIInChI=1S/C30H30N4O8S/c35-26(32-25-15-27(36)42-30(25)39)18-34-17-19(16-31-43(40,41)23-8-2-1-3-9-23)10-13-24(29(34)38)33-28(37)22-12-11-20-6-4-5-7-21(20)14-22/h1-12,14,24-25,30-31,39H,13,15-18H2,(H,32,35)(H,33,37)
InChIKeyUIYYZKYDLKUXII-UHFFFAOYSA-N
XLogP0.83
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide (CID 75026010) is N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide is O=C(CN1CC(CNS(=O)(=O)c2ccccc2)=CCC(NC(=O)c2ccc3ccccc3c2)C1=O)NC1CC(=O)OC1O.
What is the InChIKey of N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?
The InChIKey is UIYYZKYDLKUXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O8S/c35-26(32-25-15-27(36)42-30(25)39)18-34-17-19(16-31-43(40,41)23-8-2-1-3-9-23)10-13-24(29(34)38)33-28(37)22-12-11-20-6-4-5-7-21(20)14-22/h1-12,14,24-25,30-31,39H,13,15-18H2,(H,32,35)(H,33,37).
What are the key properties of N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?
N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide has a molecular weight of 606.66 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 75026010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).