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

C32H34N4O8S — CID 90888274

IUPACN-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide
SMILESCCOC1OC(=O)CC1NC(=O)CN1CC(CNS(=O)(=O)c2ccccc2)=CCC(NC(=O)c2cccc3ccccc23)C1=O
InChIInChI=1S/C32H34N4O8S/c1-2-43-32-27(17-29(38)44-32)34-28(37)20-36-19-21(18-33-45(41,42)23-11-4-3-5-12-23)15-16-26(31(36)40)35-30(39)25-14-8-10-22-9-6-7-13-24(22)25/h3-15,26-27,32-33H,2,16-20H2,1H3,(H,34,37)(H,35,39)
InChIKeyUKTMJCYEMPOYOA-UHFFFAOYSA-N
MW634.71 g/mol
LogP1.87
Rot. Bonds11

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

N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide (PubChem CID 90888274) has the molecular formula C32H34N4O8S and a molecular weight of 634.71 g/mol. Its IUPAC name is N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide
PubChem CID90888274
Molecular FormulaC32H34N4O8S
Molecular Weight634.71 g/mol
Exact Mass634.21
IUPAC NameN-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide
SMILESCCOC1OC(=O)CC1NC(=O)CN1CC(CNS(=O)(=O)c2ccccc2)=CCC(NC(=O)c2cccc3ccccc23)C1=O
InChIInChI=1S/C32H34N4O8S/c1-2-43-32-27(17-29(38)44-32)34-28(37)20-36-19-21(18-33-45(41,42)23-11-4-3-5-12-23)15-16-26(31(36)40)35-30(39)25-14-8-10-22-9-6-7-13-24(22)25/h3-15,26-27,32-33H,2,16-20H2,1H3,(H,34,37)(H,35,39)
InChIKeyUKTMJCYEMPOYOA-UHFFFAOYSA-N
XLogP1.87
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.71
LogP ≤ 51.87
H-Bond Donors ≤ 53
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-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide (CID 90888274) is N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide is CCOC1OC(=O)CC1NC(=O)CN1CC(CNS(=O)(=O)c2ccccc2)=CCC(NC(=O)c2cccc3ccccc23)C1=O.
What is the InChIKey of N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide?
The InChIKey is UKTMJCYEMPOYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O8S/c1-2-43-32-27(17-29(38)44-32)34-28(37)20-36-19-21(18-33-45(41,42)23-11-4-3-5-12-23)15-16-26(31(36)40)35-30(39)25-14-8-10-22-9-6-7-13-24(22)25/h3-15,26-27,32-33H,2,16-20H2,1H3,(H,34,37)(H,35,39).
What are the key properties of N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide?
N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide has a molecular weight of 634.71 g/mol, XLogP of 1.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 90888274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).