N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide

C18H29N3O4S — CID 119522835

IUPACN-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)(C)CN)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H29N3O4S/c1-18(2,13-19)20-17(22)14-8-9-15(25-3)16(12-14)26(23,24)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11,13,19H2,1-3H3,(H,20,22)
InChIKeyOSUHPTVVCVUZCO-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.73
Rot. Bonds6

About N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide

N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide (PubChem CID 119522835) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
PubChem CID119522835
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)(C)CN)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H29N3O4S/c1-18(2,13-19)20-17(22)14-8-9-15(25-3)16(12-14)26(23,24)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11,13,19H2,1-3H3,(H,20,22)
InChIKeyOSUHPTVVCVUZCO-UHFFFAOYSA-N
XLogP1.73
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119523306
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
4-methoxy-N-(2-methylpentan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 49366498
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119607326
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate
CID 56536517
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide (CID 119522835) is N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide is COc1ccc(C(=O)NC(C)(C)CN)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide?
The InChIKey is OSUHPTVVCVUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-18(2,13-19)20-17(22)14-8-9-15(25-3)16(12-14)26(23,24)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11,13,19H2,1-3H3,(H,20,22).
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide?
N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide has a molecular weight of 383.51 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide is sourced from PubChem (CID 119522835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).