1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide

C17H23N5O2S — CID 123335051

IUPAC1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide
SMILESCCC(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(N)(=O)=O
InChIInChI=1S/C17H23N5O2S/c1-3-17(25(19,23)24)8-9-22(12-16-11-20-13-21(16)2)15-6-4-14(10-18)5-7-15/h4-7,11,13,17H,3,8-9,12H2,1-2H3,(H2,19,23,24)
InChIKeyIJQBLXIFBBHVPL-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.76
Rot. Bonds8

About 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide

1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide (PubChem CID 123335051) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide.

Molecular Properties

Compound Name1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide
PubChem CID123335051
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide
SMILESCCC(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(N)(=O)=O
InChIInChI=1S/C17H23N5O2S/c1-3-17(25(19,23)24)8-9-22(12-16-11-20-13-21(16)2)15-6-4-14(10-18)5-7-15/h4-7,11,13,17H,3,8-9,12H2,1-2H3,(H2,19,23,24)
InChIKeyIJQBLXIFBBHVPL-UHFFFAOYSA-N
XLogP1.76
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11191318
N-Benzyl-N-(2-{(4-Cyanophenyl)[(1-Methyl-1h-Imidazol-5-Yl)methyl]amino}ethyl)-1-Methyl-1h-Imidazole-4-Sulfonamide
CID 11294760
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-N-(cyclohexylmethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11248965
N-Benzyl-N-{2-[(4-cyanophenyl)-(3-methyl-3H-imidazol-4-ylmethyl)amino]ethyl}benzenesulfonamide
CID 11329222
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(4-phenylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11330505
N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-imidazole-4-sulfonamide
CID 16086180
N-(4-cyanobenzyl)-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 16086182
N-[6-Cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-N-(2-methyl-allyl)-benzenesulfonamide
CID 44391496
N-[6-Cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-N-(2-methyl-allyl)-methanesulfonamide
CID 44391557
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(propane-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10072414
3-Benzyl-4-(2-dimethylamino-ethanesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10504845
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10550114

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide?
The IUPAC name of 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide (CID 123335051) is 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide.
What is the SMILES notation for 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide?
The canonical SMILES for 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide is CCC(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(N)(=O)=O.
What is the InChIKey of 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide?
The InChIKey is IJQBLXIFBBHVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-3-17(25(19,23)24)8-9-22(12-16-11-20-13-21(16)2)15-6-4-14(10-18)5-7-15/h4-7,11,13,17H,3,8-9,12H2,1-2H3,(H2,19,23,24).
What are the key properties of 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide?
1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide has a molecular weight of 361.47 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide is sourced from PubChem (CID 123335051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).