N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide

C17H19BrCl2N4O3S — CID 19282902

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCn1cc(Br)cn1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C17H19BrCl2N4O3S/c18-12-10-22-23(11-12)7-4-21-17(25)13-8-16(15(20)9-14(13)19)28(26,27)24-5-2-1-3-6-24/h8-11H,1-7H2,(H,21,25)
InChIKeyMVSMDISYMYOWPO-UHFFFAOYSA-N
MW510.24 g/mol
LogP3.56
Rot. Bonds6

About N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19282902) has the molecular formula C17H19BrCl2N4O3S and a molecular weight of 510.24 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19282902
Molecular FormulaC17H19BrCl2N4O3S
Molecular Weight510.24 g/mol
Exact Mass507.97
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCn1cc(Br)cn1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C17H19BrCl2N4O3S/c18-12-10-22-23(11-12)7-4-21-17(25)13-8-16(15(20)9-14(13)19)28(26,27)24-5-2-1-3-6-24/h8-11H,1-7H2,(H,21,25)
InChIKeyMVSMDISYMYOWPO-UHFFFAOYSA-N
XLogP3.56
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 5243711
2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19332140
N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19397751
2,4-dichloro-N-[(1-methylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19330894
2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19331140
2,4-dichloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19326096
2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336081
2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336519
2,4-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 1091764
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
2,4-dichloro-5-piperidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1087728

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide (CID 19282902) is N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide is O=C(NCCn1cc(Br)cn1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is MVSMDISYMYOWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrCl2N4O3S/c18-12-10-22-23(11-12)7-4-21-17(25)13-8-16(15(20)9-14(13)19)28(26,27)24-5-2-1-3-6-24/h8-11H,1-7H2,(H,21,25).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 510.24 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19282902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).