N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C33H34N6O2S — CID 11753496

IUPACN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIInChI=1S/C33H34N6O2S/c1-36(2)32-13-7-12-31-30(32)11-8-14-33(31)42(40,41)39(23-27-9-5-4-6-10-27)20-19-38(24-29-22-35-25-37(29)3)28-17-15-26(21-34)16-18-28/h4-18,22,25H,19-20,23-24H2,1-3H3
InChIKeyPLJBZEPECJYWNJ-UHFFFAOYSA-N
MW578.74 g/mol
LogP5.41
Rot. Bonds11

About N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 11753496) has the molecular formula C33H34N6O2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID11753496
Molecular FormulaC33H34N6O2S
Molecular Weight578.74 g/mol
Exact Mass578.25
IUPAC NameN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIInChI=1S/C33H34N6O2S/c1-36(2)32-13-7-12-31-30(32)11-8-14-33(31)42(40,41)39(23-27-9-5-4-6-10-27)20-19-38(24-29-22-35-25-37(29)3)28-17-15-26(21-34)16-18-28/h4-18,22,25H,19-20,23-24H2,1-3H3
InChIKeyPLJBZEPECJYWNJ-UHFFFAOYSA-N
XLogP5.41
TPSA85.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-Cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2-naphthalen-1-YL-benzonitrile
CID 447390
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)-(3-methyl-3H-imidazol-4-ylmethyl)amino]ethyl}benzenesulfonamide
CID 11329222
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
1-(3H-Imidazol-4-ylmethyl)-4-(naphthalene-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10549950
Monodansyl-Histamin
CID 14428544
N-Benzyl-N-[6-cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-benzenesulfonamide
CID 18177056
N-(4-Cyano-3-naphthalen-1-yl-phenyl)-N-(3-methyl-3H-imidazol-4-ylmethyl)-benzenesulfonamide
CID 44278180
4-[Benzyl-[(3-methylimidazol-4-yl)methyl]amino]-2-naphthalen-1-ylbenzonitrile
CID 44278183
4-[(4-Cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2-naphthalen-1-yl-benzonitrile
CID 44278216
N-benzyl-N-(2-((4-cyanophenyl)((1-methyl-1H-imidazol-5-yl)methyl)amino)ethyl)quinoline-8-sulfonamide
CID 44416206
N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide
CID 25181317

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 11753496) is N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12.
What is the InChIKey of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is PLJBZEPECJYWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2S/c1-36(2)32-13-7-12-31-30(32)11-8-14-33(31)42(40,41)39(23-27-9-5-4-6-10-27)20-19-38(24-29-22-35-25-37(29)3)28-17-15-26(21-34)16-18-28/h4-18,22,25H,19-20,23-24H2,1-3H3.
What are the key properties of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 578.74 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 11753496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).