N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H31N3O3S — CID 9466003

IUPACN-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)C1CCC(=NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C21H31N3O3S/c1-21(2,3)17-8-10-18(11-9-17)22-23-20(25)16-6-12-19(13-7-16)28(26,27)24-14-4-5-15-24/h6-7,12-13,17H,4-5,8-11,14-15H2,1-3H3,(H,23,25)/b22-18-
InChIKeyRQNYNPLSSPDAOV-PYCFMQQDSA-N
MW405.56 g/mol
LogP3.79
Rot. Bonds4

About N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9466003) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9466003
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)C1CCC(=NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C21H31N3O3S/c1-21(2,3)17-8-10-18(11-9-17)22-23-20(25)16-6-12-19(13-7-16)28(26,27)24-14-4-5-15-24/h6-7,12-13,17H,4-5,8-11,14-15H2,1-3H3,(H,23,25)/b22-18-
InChIKeyRQNYNPLSSPDAOV-PYCFMQQDSA-N
XLogP3.79
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.79
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-(cycloheptylideneamino)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465917
ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate
CID 9466019
N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465886
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 5109033
N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465901
N-[(4-tert-butylcyclohexylidene)amino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 2875504
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
N-(dicyclopropylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18146405
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 9466003) is N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)(C)C1CCC(=NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RQNYNPLSSPDAOV-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-21(2,3)17-8-10-18(11-9-17)22-23-20(25)16-6-12-19(13-7-16)28(26,27)24-14-4-5-15-24/h6-7,12-13,17H,4-5,8-11,14-15H2,1-3H3,(H,23,25)/b22-18-.
What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 405.56 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9466003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).