4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide

C21H29N3O2S — CID 68952611

IUPAC4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H29N3O2S/c1-16(14-17-6-2-3-7-17)23-15-18-8-4-5-9-21(18)24-27(25,26)20-12-10-19(22)11-13-20/h4-5,8-13,16-17,23-24H,2-3,6-7,14-15,22H2,1H3/t16-/m0/s1
InChIKeyNQTVDFDKWLRDGT-INIZCTEOSA-N
MW387.55 g/mol
LogP4.13
Rot. Bonds8

About 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide

4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide (PubChem CID 68952611) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
PubChem CID68952611
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H29N3O2S/c1-16(14-17-6-2-3-7-17)23-15-18-8-4-5-9-21(18)24-27(25,26)20-12-10-19(22)11-13-20/h4-5,8-13,16-17,23-24H,2-3,6-7,14-15,22H2,1H3/t16-/m0/s1
InChIKeyNQTVDFDKWLRDGT-INIZCTEOSA-N
XLogP4.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
5-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1,3,4-thiadiazole-2-sulfonamide
CID 68948115
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-6-methoxypyridine-3-sulfonamide
CID 68951837
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 68951530
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
CID 68947386
N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide
CID 68951708
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1,3-benzothiazole-6-sulfonamide
CID 68950626
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1H-imidazole-5-sulfonamide
CID 68948836
1-(4-chlorophenyl)sulfonyl-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 68950856
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide
CID 11978721
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
CID 68951712

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide (CID 68952611) is 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide is C[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is NQTVDFDKWLRDGT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-16(14-17-6-2-3-7-17)23-15-18-8-4-5-9-21(18)24-27(25,26)20-12-10-19(22)11-13-20/h4-5,8-13,16-17,23-24H,2-3,6-7,14-15,22H2,1H3/t16-/m0/s1.
What are the key properties of 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide?
4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68952611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).