N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine

C18H25BrN4O2S — CID 97341579

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(N[C@@H](C)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H25BrN4O2S/c1-12(15-5-4-6-16(19)11-15)20-17-7-9-23(10-8-17)26(24,25)18-13(2)21-22-14(18)3/h4-6,11-12,17,20H,7-10H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyCKNMMPZPWAKSTI-LBPRGKRZSA-N
MW441.40 g/mol
LogP3.29
Rot. Bonds5

About N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine

N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine (PubChem CID 97341579) has the molecular formula C18H25BrN4O2S and a molecular weight of 441.40 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine
PubChem CID97341579
Molecular FormulaC18H25BrN4O2S
Molecular Weight441.40 g/mol
Exact Mass440.09
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(N[C@@H](C)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H25BrN4O2S/c1-12(15-5-4-6-16(19)11-15)20-17-7-9-23(10-8-17)26(24,25)18-13(2)21-22-14(18)3/h4-6,11-12,17,20H,7-10H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyCKNMMPZPWAKSTI-LBPRGKRZSA-N
XLogP3.29
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[1-(3-bromophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43426728
N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methanesulfonamide
CID 60705530
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-2,6-dimethoxybenzamide
CID 108559506
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721365
N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
CID 81381561
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-2-ethylbutanamide
CID 108561912
4-(aminomethyl)-N-[1-(3-bromophenyl)ethyl]piperidine-1-sulfonamide
CID 106002812
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methylsulfonylcyclohexan-1-amine
CID 81381403
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine
CID 90025029
4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 86704291

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine (CID 97341579) is N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(N[C@@H](C)c2cccc(Br)c2)CC1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine?
The InChIKey is CKNMMPZPWAKSTI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25BrN4O2S/c1-12(15-5-4-6-16(19)11-15)20-17-7-9-23(10-8-17)26(24,25)18-13(2)21-22-14(18)3/h4-6,11-12,17,20H,7-10H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine?
N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine has a molecular weight of 441.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-amine is sourced from PubChem (CID 97341579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).