N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide

C29H33F2N5O4S — CID 156553877

IUPACN-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
SMILESC/C=N\c1c(C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(C)(F)F)cn3)CC2)c(OC)c1
InChIInChI=1S/C29H33F2N5O4S/c1-5-32-27-20(2)7-6-8-26(27)41(38,39)34-22-11-12-24(25(17-22)40-4)28(37)36-15-13-35(14-16-36)19-23-10-9-21(18-33-23)29(3,30)31/h5-12,17-18,34H,13-16,19H2,1-4H3/b32-5-
InChIKeyLTWZQRZHKFKDFQ-MGRHMWFESA-N
MW585.68 g/mol
LogP4.99
Rot. Bonds9

About N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide

N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide (PubChem CID 156553877) has the molecular formula C29H33F2N5O4S and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
PubChem CID156553877
Molecular FormulaC29H33F2N5O4S
Molecular Weight585.68 g/mol
Exact Mass585.22
IUPAC NameN-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
SMILESC/C=N\c1c(C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(C)(F)F)cn3)CC2)c(OC)c1
InChIInChI=1S/C29H33F2N5O4S/c1-5-32-27-20(2)7-6-8-26(27)41(38,39)34-22-11-12-24(25(17-22)40-4)28(37)36-15-13-35(14-16-36)19-23-10-9-21(18-33-23)29(3,30)31/h5-12,17-18,34H,13-16,19H2,1-4H3/b32-5-
InChIKeyLTWZQRZHKFKDFQ-MGRHMWFESA-N
XLogP4.99
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 141286639
N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634917
N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505005
N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634857
N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505073
N-[4-[4-[2-fluoro-3-(hydroxymethyl)benzoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59635113
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 123726146
N-[4-(3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57383048
[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634824
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90419093
2-methoxy-4-(quinolin-8-ylsulfonylamino)benzoic acid
CID 118468092
[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate
CID 163830133

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide (CID 156553877) is N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide is C/C=N\c1c(C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(C)(F)F)cn3)CC2)c(OC)c1.
What is the InChIKey of N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The InChIKey is LTWZQRZHKFKDFQ-MGRHMWFESA-N. The full InChI is InChI=1S/C29H33F2N5O4S/c1-5-32-27-20(2)7-6-8-26(27)41(38,39)34-22-11-12-24(25(17-22)40-4)28(37)36-15-13-35(14-16-36)19-23-10-9-21(18-33-23)29(3,30)31/h5-12,17-18,34H,13-16,19H2,1-4H3/b32-5-.
What are the key properties of N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide has a molecular weight of 585.68 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide is sourced from PubChem (CID 156553877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).