N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide

C32H36N4O3S — CID 146253726

IUPACN-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCCCCOc1cccc(CN2CCCN(C(=O)c3ccc(NS(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C32H36N4O3S/c1-2-3-22-39-29-11-4-8-25(23-29)24-35-18-7-19-36(21-20-35)32(37)27-13-15-28(16-14-27)34-40(38)30-12-5-9-26-10-6-17-33-31(26)30/h4-6,8-17,23,34H,2-3,7,18-22,24H2,1H3
InChIKeyWGWYTTVTXBVUOK-UHFFFAOYSA-N
MW556.73 g/mol
LogP5.90
Rot. Bonds10

About N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide

N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide (PubChem CID 146253726) has the molecular formula C32H36N4O3S and a molecular weight of 556.73 g/mol. Its IUPAC name is N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide.

Molecular Properties

Compound NameN-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide
PubChem CID146253726
Molecular FormulaC32H36N4O3S
Molecular Weight556.73 g/mol
Exact Mass556.25
IUPAC NameN-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCCCCOc1cccc(CN2CCCN(C(=O)c3ccc(NS(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C32H36N4O3S/c1-2-3-22-39-29-11-4-8-25(23-29)24-35-18-7-19-36(21-20-35)32(37)27-13-15-28(16-14-27)34-40(38)30-12-5-9-26-10-6-17-33-31(26)30/h4-6,8-17,23,34H,2-3,7,18-22,24H2,1H3
InChIKeyWGWYTTVTXBVUOK-UHFFFAOYSA-N
XLogP5.90
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(4-pentoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634878
N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634753
N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146583244
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148989727
N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 129043270
tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 141473568
N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide
CID 155111949
1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347595
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
N-[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635008

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The IUPAC name of N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide (CID 146253726) is N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide.
What is the SMILES notation for N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The canonical SMILES for N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide is CCCCOc1cccc(CN2CCCN(C(=O)c3ccc(NS(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The InChIKey is WGWYTTVTXBVUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3S/c1-2-3-22-39-29-11-4-8-25(23-29)24-35-18-7-19-36(21-20-35)32(37)27-13-15-28(16-14-27)34-40(38)30-12-5-9-26-10-6-17-33-31(26)30/h4-6,8-17,23,34H,2-3,7,18-22,24H2,1H3.
What are the key properties of N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide?
N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide has a molecular weight of 556.73 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide is sourced from PubChem (CID 146253726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).