N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C16H21N3O4S — CID 95765010

IUPACN-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NC[C@@H](C)C#N)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H21N3O4S/c1-12(10-17)11-18-16(20)13-5-6-14(23-2)15(9-13)24(21,22)19-7-3-4-8-19/h5-6,9,12H,3-4,7-8,11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyGDQHSQYZZAYXDB-LBPRGKRZSA-N
MW351.43 g/mol
LogP1.37
Rot. Bonds6

About N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 95765010) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID95765010
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NC[C@@H](C)C#N)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H21N3O4S/c1-12(10-17)11-18-16(20)13-5-6-14(23-2)15(9-13)24(21,22)19-7-3-4-8-19/h5-6,9,12H,3-4,7-8,11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyGDQHSQYZZAYXDB-LBPRGKRZSA-N
XLogP1.37
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 120831442
propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate
CID 56536517
4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36618425
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
4-methoxy-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2694604
4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261543
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 35121300
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119607326

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 95765010) is N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)NC[C@@H](C)C#N)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is GDQHSQYZZAYXDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-12(10-17)11-18-16(20)13-5-6-14(23-2)15(9-13)24(21,22)19-7-3-4-8-19/h5-6,9,12H,3-4,7-8,11H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 351.43 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 95765010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).