1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide

C25H34N4O4S2 — CID 66562432

IUPAC1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3ccccc23)n1CC1CCCCC1
InChIInChI=1S/C25H34N4O4S2/c1-19-25(34(26,30)31)16-24(28(19)17-20-10-4-2-5-11-20)22-18-29(23-13-7-6-12-21(22)23)35(32,33)27-14-8-3-9-15-27/h6-7,12-13,16,18,20H,2-5,8-11,14-15,17H2,1H3,(H2,26,30,31)
InChIKeyWEZHZNVZIGARSJ-UHFFFAOYSA-N
MW518.71 g/mol
LogP4.22
Rot. Bonds6

About 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide

1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide (PubChem CID 66562432) has the molecular formula C25H34N4O4S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide
PubChem CID66562432
Molecular FormulaC25H34N4O4S2
Molecular Weight518.71 g/mol
Exact Mass518.20
IUPAC Name1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3ccccc23)n1CC1CCCCC1
InChIInChI=1S/C25H34N4O4S2/c1-19-25(34(26,30)31)16-24(28(19)17-20-10-4-2-5-11-20)22-18-29(23-13-7-6-12-21(22)23)35(32,33)27-14-8-3-9-15-27/h6-7,12-13,16,18,20H,2-5,8-11,14-15,17H2,1H3,(H2,26,30,31)
InChIKeyWEZHZNVZIGARSJ-UHFFFAOYSA-N
XLogP4.22
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Phenylsulfonyl)-1H-indole
CID 315017
1-Benzenesulfonyl-3-piperidin-3-yl-1H-indole
CID 9902533
Pyrrolidinylindole, 6
CID 10136837
1-(Phenylsulfonyl)-4-(1-piperazinyl)-1h-indole
CID 10154392
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
Substituted phenylsulfonyltryptamine, 11j
CID 23655465
4-[3-(2-Dimethylamino-ethyl)-indole-1-sulfonyl]-phenylamine
CID 23757270
3-(phenylsulfonyl)-1-(pyrrolidin-3-yl)-1H-indole
CID 9840311
3-(phenylsulfonyl)-1-(piperidin-4-yl)-1H-indole
CID 10246639
n1-(4-Aminobenzenesulfonyl)skatole
CID 10356663
N-benzenesulfonylgramine antagonist, 8
CID 11723168
1-(p-Toluenesulfonyl)tryptamine
CID 14571158

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide?
The IUPAC name of 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide (CID 66562432) is 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide?
The canonical SMILES for 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3ccccc23)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide?
The InChIKey is WEZHZNVZIGARSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S2/c1-19-25(34(26,30)31)16-24(28(19)17-20-10-4-2-5-11-20)22-18-29(23-13-7-6-12-21(22)23)35(32,33)27-14-8-3-9-15-27/h6-7,12-13,16,18,20H,2-5,8-11,14-15,17H2,1H3,(H2,26,30,31).
What are the key properties of 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide?
1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide has a molecular weight of 518.71 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-methyl-5-(1-piperidin-1-ylsulfonylindol-3-yl)pyrrole-3-sulfonamide is sourced from PubChem (CID 66562432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).