N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide

C25H34ClF2N5O3S — CID 11853698

IUPACN-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide
SMILESCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C25H34ClF2N5O3S/c1-3-20-17-32(24-23(26)14-19(15-29-24)30-37(2,34)35)12-13-33(20)21-8-10-31(11-9-21)16-18-4-6-22(7-5-18)36-25(27)28/h4-7,14-15,20-21,25,30H,3,8-13,16-17H2,1-2H3/t20-/m0/s1
InChIKeyNGZMKSDQNNHXCP-FQEVSTJZSA-N
MW558.10 g/mol
LogP4.27
Rot. Bonds9

About N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide

N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 11853698) has the molecular formula C25H34ClF2N5O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide
PubChem CID11853698
Molecular FormulaC25H34ClF2N5O3S
Molecular Weight558.10 g/mol
Exact Mass557.20
IUPAC NameN-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide
SMILESCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C25H34ClF2N5O3S/c1-3-20-17-32(24-23(26)14-19(15-29-24)30-37(2,34)35)12-13-33(20)21-8-10-31(11-9-21)16-18-4-6-22(7-5-18)36-25(27)28/h4-7,14-15,20-21,25,30H,3,8-13,16-17H2,1-2H3/t20-/m0/s1
InChIKeyNGZMKSDQNNHXCP-FQEVSTJZSA-N
XLogP4.27
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide (CID 11853698) is N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide is CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is NGZMKSDQNNHXCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34ClF2N5O3S/c1-3-20-17-32(24-23(26)14-19(15-29-24)30-37(2,34)35)12-13-33(20)21-8-10-31(11-9-21)16-18-4-6-22(7-5-18)36-25(27)28/h4-7,14-15,20-21,25,30H,3,8-13,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide?
N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 558.10 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 11853698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).