4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

C20H31N3O4S — CID 35121300

IUPAC4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)CN2CCCCC2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H31N3O4S/c1-16(15-22-10-4-3-5-11-22)21-20(24)17-8-9-18(27-2)19(14-17)28(25,26)23-12-6-7-13-23/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyHLGKKXONYPKAGO-INIZCTEOSA-N
MW409.55 g/mol
LogP2.08
Rot. Bonds7

About 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 35121300) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID35121300
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)CN2CCCCC2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H31N3O4S/c1-16(15-22-10-4-3-5-11-22)21-20(24)17-8-9-18(27-2)19(14-17)28(25,26)23-12-6-7-13-23/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyHLGKKXONYPKAGO-INIZCTEOSA-N
XLogP2.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 28557782
4-amino-3-methoxy-N-(1-piperidin-1-ylpropan-2-yl)benzamide
CID 104782742
propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate
CID 56536517
4-methoxy-N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 120831442
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17492372
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 35121300) is 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)N[C@@H](C)CN2CCCCC2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HLGKKXONYPKAGO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-16(15-22-10-4-3-5-11-22)21-20(24)17-8-9-18(27-2)19(14-17)28(25,26)23-12-6-7-13-23/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 409.55 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 35121300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).