N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

C21H29ClN6O3S — CID 5309184

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C21H29ClN6O3S/c22-18-4-1-5-19(13-18)27-11-9-26(10-12-27)8-6-24-21(29)17-3-2-7-28(15-17)32(30,31)20-14-23-16-25-20/h1,4-5,13-14,16-17H,2-3,6-12,15H2,(H,23,25)(H,24,29)
InChIKeyWVOWKGJDRNOJQT-UHFFFAOYSA-N
MW481.02 g/mol
LogP1.40
Rot. Bonds7

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5309184) has the molecular formula C21H29ClN6O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5309184
Molecular FormulaC21H29ClN6O3S
Molecular Weight481.02 g/mol
Exact Mass480.17
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C21H29ClN6O3S/c22-18-4-1-5-19(13-18)27-11-9-26(10-12-27)8-6-24-21(29)17-3-2-7-28(15-17)32(30,31)20-14-23-16-25-20/h1,4-5,13-14,16-17H,2-3,6-12,15H2,(H,23,25)(H,24,29)
InChIKeyWVOWKGJDRNOJQT-UHFFFAOYSA-N
XLogP1.40
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5309184) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is WVOWKGJDRNOJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O3S/c22-18-4-1-5-19(13-18)27-11-9-26(10-12-27)8-6-24-21(29)17-3-2-7-28(15-17)32(30,31)20-14-23-16-25-20/h1,4-5,13-14,16-17H,2-3,6-12,15H2,(H,23,25)(H,24,29).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5309184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).