1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide

C22H30N4O3S2 — CID 118368257

IUPAC1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)c(O)c32)CC1
InChIInChI=1S/C22H30N4O3S2/c1-23(2)31(28,29)20-10-9-19-21(22(20)27)26(17-7-4-5-8-18(17)30-19)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,27H,6,11-16H2,1-3H3
InChIKeySQMRVXKAVYLWJR-UHFFFAOYSA-N
MW462.64 g/mol
LogP2.88
Rot. Bonds6

About 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide

1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide (PubChem CID 118368257) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide.

Molecular Properties

Compound Name1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide
PubChem CID118368257
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC Name1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)c(O)c32)CC1
InChIInChI=1S/C22H30N4O3S2/c1-23(2)31(28,29)20-10-9-19-21(22(20)27)26(17-7-4-5-8-18(17)30-19)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,27H,6,11-16H2,1-3H3
InChIKeySQMRVXKAVYLWJR-UHFFFAOYSA-N
XLogP2.88
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide?
The IUPAC name of 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide (CID 118368257) is 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide.
What is the SMILES notation for 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide?
The canonical SMILES for 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide is CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)c(O)c32)CC1.
What is the InChIKey of 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide?
The InChIKey is SQMRVXKAVYLWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-23(2)31(28,29)20-10-9-19-21(22(20)27)26(17-7-4-5-8-18(17)30-19)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,27H,6,11-16H2,1-3H3.
What are the key properties of 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide?
1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide has a molecular weight of 462.64 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide is sourced from PubChem (CID 118368257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).