4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide

C27H34ClN3O4S — CID 11713496

IUPAC4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide
SMILESCC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H34ClN3O4S/c1-27(2,3)20-14-15-29-26(33)24(16-20)31(36(34,35)23-12-8-21(28)9-13-23)17-18-4-6-19(7-5-18)25(32)30-22-10-11-22/h4-9,12-13,20,22,24H,10-11,14-17H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyALVBQHIETRKVBZ-UHFFFAOYSA-N
MW532.11 g/mol
LogP4.36
Rot. Bonds7

About 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide

4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide (PubChem CID 11713496) has the molecular formula C27H34ClN3O4S and a molecular weight of 532.11 g/mol. Its IUPAC name is 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide
PubChem CID11713496
Molecular FormulaC27H34ClN3O4S
Molecular Weight532.11 g/mol
Exact Mass531.20
IUPAC Name4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide
SMILESCC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H34ClN3O4S/c1-27(2,3)20-14-15-29-26(33)24(16-20)31(36(34,35)23-12-8-21(28)9-13-23)17-18-4-6-19(7-5-18)25(32)30-22-10-11-22/h4-9,12-13,20,22,24H,10-11,14-17H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyALVBQHIETRKVBZ-UHFFFAOYSA-N
XLogP4.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.11
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide (CID 11713496) is 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide is CC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide?
The InChIKey is ALVBQHIETRKVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4S/c1-27(2,3)20-14-15-29-26(33)24(16-20)31(36(34,35)23-12-8-21(28)9-13-23)17-18-4-6-19(7-5-18)25(32)30-22-10-11-22/h4-9,12-13,20,22,24H,10-11,14-17H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide?
4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide has a molecular weight of 532.11 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-tert-butyl-2-oxoazepan-3-yl)-(4-chlorophenyl)sulfonylamino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 11713496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).