1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine

C29H31N3O4S2 — CID 17247748

IUPAC1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31N3O4S2/c1-23-22-28(24(2)32(23)37(33,34)27-16-10-5-11-17-27)38(35,36)31-20-18-30(19-21-31)29(25-12-6-3-7-13-25)26-14-8-4-9-15-26/h3-17,22,29H,18-21H2,1-2H3
InChIKeyTWTJBHSDYKCVJZ-UHFFFAOYSA-N
MW549.72 g/mol
LogP4.44
Rot. Bonds7

About 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine

1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine (PubChem CID 17247748) has the molecular formula C29H31N3O4S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine
PubChem CID17247748
Molecular FormulaC29H31N3O4S2
Molecular Weight549.72 g/mol
Exact Mass549.18
IUPAC Name1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31N3O4S2/c1-23-22-28(24(2)32(23)37(33,34)27-16-10-5-11-17-27)38(35,36)31-20-18-30(19-21-31)29(25-12-6-3-7-13-25)26-14-8-4-9-15-26/h3-17,22,29H,18-21H2,1-2H3
InChIKeyTWTJBHSDYKCVJZ-UHFFFAOYSA-N
XLogP4.44
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-N-benzhydryl-2,5-dimethylpyrrole-3-sulfonamide
CID 17247768
1-(3-chlorophenyl)sulfonyl-4-[(S)-(4-methylphenyl)-phenylmethyl]piperazine
CID 92770848
1-benzhydryl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 19682701
1-(3-chloro-2-methylphenyl)sulfonyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine
CID 92772321
3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 3982835
1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 5260685
4-(4-benzhydrylpiperazin-1-yl)sulfonyl-N-cyclopropylbenzenesulfonamide
CID 25040590
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine
CID 46100935
1-[(S)-(4-methylphenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 92772886
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine
CID 92772065
1-[(S)-(4-fluorophenyl)-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 92772560

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine?
The IUPAC name of 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine (CID 17247748) is 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine?
The canonical SMILES for 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine is Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine?
The InChIKey is TWTJBHSDYKCVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S2/c1-23-22-28(24(2)32(23)37(33,34)27-16-10-5-11-17-27)38(35,36)31-20-18-30(19-21-31)29(25-12-6-3-7-13-25)26-14-8-4-9-15-26/h3-17,22,29H,18-21H2,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine?
1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine has a molecular weight of 549.72 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine is sourced from PubChem (CID 17247748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).