N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide

C28H35N3O3S — CID 90840101

IUPACN-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide
SMILESCCCC(C)C1CNCCCN1C(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H35N3O3S/c1-4-8-21(3)27-19-29-15-7-16-31(27)28(32)24-12-11-20(2)26(18-24)30-35(33,34)25-14-13-22-9-5-6-10-23(22)17-25/h5-6,9-14,17-18,21,27,29-30H,4,7-8,15-16,19H2,1-3H3
InChIKeyNUAPNJVQIQMYEP-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.19
Rot. Bonds7

About N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide

N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide (PubChem CID 90840101) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide
PubChem CID90840101
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC NameN-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide
SMILESCCCC(C)C1CNCCCN1C(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H35N3O3S/c1-4-8-21(3)27-19-29-15-7-16-31(27)28(32)24-12-11-20(2)26(18-24)30-35(33,34)25-14-13-22-9-5-6-10-23(22)17-25/h5-6,9-14,17-18,21,27,29-30H,4,7-8,15-16,19H2,1-3H3
InChIKeyNUAPNJVQIQMYEP-UHFFFAOYSA-N
XLogP5.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 91234340
N-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 10320106
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
N,N,4-trimethyl-3-(naphthalen-2-ylsulfonylamino)benzamide
CID 60534940
N-[2-methyl-5-(2-methylpiperazine-1-carbonyl)phenyl]methanesulfonamide;hydrochloride
CID 119471526
N-(2-methylphenyl)naphthalene-2-sulfonamide
CID 3308551
N-[(2R)-butan-2-yl]-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 1289488
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119416470
N-piperidin-3-ylnaphthalene-2-sulfonamide
CID 63321555
N-[2-methyl-5-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 120732089
N-butyl-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 2219434
N-[5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 120737706

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide (CID 90840101) is N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide is CCCC(C)C1CNCCCN1C(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide?
The InChIKey is NUAPNJVQIQMYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-4-8-21(3)27-19-29-15-7-16-31(27)28(32)24-12-11-20(2)26(18-24)30-35(33,34)25-14-13-22-9-5-6-10-23(22)17-25/h5-6,9-14,17-18,21,27,29-30H,4,7-8,15-16,19H2,1-3H3.
What are the key properties of N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide?
N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide has a molecular weight of 493.67 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 90840101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).