N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H31N3O3S — CID 9465886

IUPACN-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)[C@@H]1CC[C@H](C)CC1=NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H31N3O3S/c1-15(2)19-11-6-16(3)14-20(19)22-23-21(25)17-7-9-18(10-8-17)28(26,27)24-12-4-5-13-24/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyIVGJMDPBAFXWQV-LPHOPBHVSA-N
MW405.56 g/mol
LogP3.65
Rot. Bonds5

About N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9465886) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9465886
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)[C@@H]1CC[C@H](C)CC1=NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H31N3O3S/c1-15(2)19-11-6-16(3)14-20(19)22-23-21(25)17-7-9-18(10-8-17)28(26,27)24-12-4-5-13-24/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyIVGJMDPBAFXWQV-LPHOPBHVSA-N
XLogP3.65
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061050
3-chloro-N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]benzamide
CID 9174950
N-(cycloheptylideneamino)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465917
N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466003
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
N-[(1S,2R)-2-methylcyclohexyl]-4-piperidin-1-ylsulfonylbenzamide
CID 9463751
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109058847
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
N-(dicyclopropylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18146405
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465901
N-[2-[di(propan-2-yl)amino]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8919211

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 9465886) is N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)[C@@H]1CC[C@H](C)CC1=NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is IVGJMDPBAFXWQV-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-15(2)19-11-6-16(3)14-20(19)22-23-21(25)17-7-9-18(10-8-17)28(26,27)24-12-4-5-13-24/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,23,25)/t16-,19-/m0/s1.
What are the key properties of N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 405.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9465886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).