N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

C28H38N4O5S2 — CID 43982071

IUPACN,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)c(OC)ccc4s3)CC2)cc1
InChIInChI=1S/C28H38N4O5S2/c1-5-7-15-32(16-8-6-2)39(34,35)22-11-9-21(10-12-22)27(33)30-17-19-31(20-18-30)28-29-25-24(38-28)14-13-23(36-3)26(25)37-4/h9-14H,5-8,15-20H2,1-4H3
InChIKeyOCPLXLUYWBGPDR-UHFFFAOYSA-N
MW574.77 g/mol
LogP4.87
Rot. Bonds12

About N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 43982071) has the molecular formula C28H38N4O5S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID43982071
Molecular FormulaC28H38N4O5S2
Molecular Weight574.77 g/mol
Exact Mass574.23
IUPAC NameN,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)c(OC)ccc4s3)CC2)cc1
InChIInChI=1S/C28H38N4O5S2/c1-5-7-15-32(16-8-6-2)39(34,35)22-11-9-21(10-12-22)27(33)30-17-19-31(20-18-30)28-29-25-24(38-28)14-13-23(36-3)26(25)37-4/h9-14H,5-8,15-20H2,1-4H3
InChIKeyOCPLXLUYWBGPDR-UHFFFAOYSA-N
XLogP4.87
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.77
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 43982079
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981623
N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981968
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727
4-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 43982092
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 41116102
N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833
1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540427

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 43982071) is N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)c(OC)ccc4s3)CC2)cc1.
What is the InChIKey of N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is OCPLXLUYWBGPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S2/c1-5-7-15-32(16-8-6-2)39(34,35)22-11-9-21(10-12-22)27(33)30-17-19-31(20-18-30)28-29-25-24(38-28)14-13-23(36-3)26(25)37-4/h9-14H,5-8,15-20H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 574.77 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 43982071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).