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N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide

C18H21ClFN3O3S — CID 53068713

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc(C(=O)N2CCCCC2)n1C
InChIInChI=1S/C18H21ClFN3O3S/c1-12-17(27(25,26)21-13-6-7-15(20)14(19)10-13)11-16(22(12)2)18(24)23-8-4-3-5-9-23/h6-7,10-11,21H,3-5,8-9H2,1-2H3
InChIKeyWDQRQYQULOESDC-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.55
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide

N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide (PubChem CID 53068713) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
PubChem CID53068713
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc(C(=O)N2CCCCC2)n1C
InChIInChI=1S/C18H21ClFN3O3S/c1-12-17(27(25,26)21-13-6-7-15(20)14(19)10-13)11-16(22(12)2)18(24)23-8-4-3-5-9-23/h6-7,10-11,21H,3-5,8-9H2,1-2H3
InChIKeyWDQRQYQULOESDC-UHFFFAOYSA-N
XLogP3.55
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide (CID 53068713) is N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide is Cc1c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc(C(=O)N2CCCCC2)n1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The InChIKey is WDQRQYQULOESDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3S/c1-12-17(27(25,26)21-13-6-7-15(20)14(19)10-13)11-16(22(12)2)18(24)23-8-4-3-5-9-23/h6-7,10-11,21H,3-5,8-9H2,1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide has a molecular weight of 413.90 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 53068713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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