N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide

C24H29N3O3S — CID 2325959

IUPACN-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide
SMILESCc1ccc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C2=NCCCCC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-19-11-13-21(14-12-19)27(23-10-3-2-4-15-25-23)24(28)20-8-7-9-22(18-20)31(29,30)26-16-5-6-17-26/h7-9,11-14,18H,2-6,10,15-17H2,1H3
InChIKeyAXWRHSLXGOROQY-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.40
Rot. Bonds4

About N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide

N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide (PubChem CID 2325959) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide
PubChem CID2325959
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide
SMILESCc1ccc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C2=NCCCCC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-19-11-13-21(14-12-19)27(23-10-3-2-4-15-25-23)24(28)20-8-7-9-22(18-20)31(29,30)26-16-5-6-17-26/h7-9,11-14,18H,2-6,10,15-17H2,1H3
InChIKeyAXWRHSLXGOROQY-UHFFFAOYSA-N
XLogP4.40
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 109063269
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid
CID 119954664
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888
3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
CID 36553254
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
CID 119205568

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide?
The IUPAC name of N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide (CID 2325959) is N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide.
What is the SMILES notation for N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide?
The canonical SMILES for N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide is Cc1ccc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C2=NCCCCC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide?
The InChIKey is AXWRHSLXGOROQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-19-11-13-21(14-12-19)27(23-10-3-2-4-15-25-23)24(28)20-8-7-9-22(18-20)31(29,30)26-16-5-6-17-26/h7-9,11-14,18H,2-6,10,15-17H2,1H3.
What are the key properties of N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide?
N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide has a molecular weight of 439.58 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-pyrrolidin-1-ylsulfonyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzamide is sourced from PubChem (CID 2325959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).