1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea

C21H29N5O4S — CID 25121600

IUPAC1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea
SMILESN#C[C@@H]1CCCN1C(=O)CNCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H29N5O4S/c22-13-18-7-4-12-26(18)20(27)15-23-14-16-8-10-19(11-9-16)31(29,30)25-21(28)24-17-5-2-1-3-6-17/h8-11,17-18,23H,1-7,12,14-15H2,(H2,24,25,28)/t18-/m0/s1
InChIKeyPSXVHMSYMMHFGT-SFHVURJKSA-N
MW447.56 g/mol
LogP1.61
Rot. Bonds7

About 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea

1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea (PubChem CID 25121600) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea
PubChem CID25121600
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea
SMILESN#C[C@@H]1CCCN1C(=O)CNCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H29N5O4S/c22-13-18-7-4-12-26(18)20(27)15-23-14-16-8-10-19(11-9-16)31(29,30)25-21(28)24-17-5-2-1-3-6-17/h8-11,17-18,23H,1-7,12,14-15H2,(H2,24,25,28)/t18-/m0/s1
InChIKeyPSXVHMSYMMHFGT-SFHVURJKSA-N
XLogP1.61
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea?
The IUPAC name of 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea (CID 25121600) is 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea?
The canonical SMILES for 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea is N#C[C@@H]1CCCN1C(=O)CNCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea?
The InChIKey is PSXVHMSYMMHFGT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O4S/c22-13-18-7-4-12-26(18)20(27)15-23-14-16-8-10-19(11-9-16)31(29,30)25-21(28)24-17-5-2-1-3-6-17/h8-11,17-18,23H,1-7,12,14-15H2,(H2,24,25,28)/t18-/m0/s1.
What are the key properties of 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea?
1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea has a molecular weight of 447.56 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea is sourced from PubChem (CID 25121600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).